Materials Data on ZrBTe by Materials Project

Abstract

ZrBTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr4+ is bonded in a body-centered cubic geometry to four equivalent B3- and four equivalent Te1- atoms. All Zr–B bond lengths are 2.81 Å. All Zr–Te bond lengths are 2.81 Å. B3- is bonded to four equivalent Zr4+ atoms to form BZr4 tetrahedra that share corners with four equivalent TeZr4 tetrahedra, corners with twelve equivalent BZr4 tetrahedra, and edges with six equivalent TeZr4 tetrahedra. Te1- is bonded to four equivalent Zr4+ atoms to form TeZr4 tetrahedra that share corners with four equivalent BZr4 tetrahedra, corners with twelve equivalent TeZr4 tetrahedra, and edges with six equivalent BZr4 tetrahedra.